Ketcher 01272013542D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
    7.5976   -4.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -5.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944   -4.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0598   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -4.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9261   -3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917   -4.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -6.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6613   -6.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6613   -7.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955   -5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955   -7.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -7.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  4  1  1  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
  8  7  2  3     0  0
  8  5  1  0     0  0
  7 11  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 11 14  1  0     0  0
 16 15  1  0     0  0
 16 11  2  0     0  0
M  CHG  2   1   1  10  -1
M  END
> <ID>
CHEBI:145925

> <NAME>
glycyldehydrophenylalanine zwitterion

> <DEFINITION>
A dipeptide zwitterion consisting of a glycine attached to a dehydrophenylalanine. Major structure at pH 7.3.

> <STAR>
2

> <SYNONYM>
glycyldehydrophenylalanine

> <FORMULA>
C11H12N2O3

> <MASS>
220.228

> <MONOISOTOPIC_MASS>
220.08479

> <CHARGE>
0

> <SMILES>
[NH3+]CC(=O)NC(C(=O)[O-])=CC=1C=CC=CC1

> <INCHI>
InChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)

> <INCHIKEY>
PRVHUDHZTISSOD-UHFFFAOYSA-N

> <PUBMED_CITATION>
6334084

$$$$